1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one

C10H15N3OS — CID 106021008

IUPAC1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCN1CCCC1Cn1ccc(=O)[nH]c1=S
InChIInChI=1S/C10H15N3OS/c1-12-5-2-3-8(12)7-13-6-4-9(14)11-10(13)15/h4,6,8H,2-3,5,7H2,1H3,(H,11,14,15)
InChIKeyCOBDYUIRGSPXKX-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.00
Rot. Bonds2

About 1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one

1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 106021008) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID106021008
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCN1CCCC1Cn1ccc(=O)[nH]c1=S
InChIInChI=1S/C10H15N3OS/c1-12-5-2-3-8(12)7-13-6-4-9(14)11-10(13)15/h4,6,8H,2-3,5,7H2,1H3,(H,11,14,15)
InChIKeyCOBDYUIRGSPXKX-UHFFFAOYSA-N
XLogP1.00
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one (CID 106021008) is 1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one is CN1CCCC1Cn1ccc(=O)[nH]c1=S.
What is the InChIKey of 1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is COBDYUIRGSPXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-12-5-2-3-8(12)7-13-6-4-9(14)11-10(13)15/h4,6,8H,2-3,5,7H2,1H3,(H,11,14,15).
What are the key properties of 1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one?
1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 225.32 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 106021008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).